Information card for entry 4516710

Structure parameters

• Formula: C18 H21 F3 N4 Ni O3 S
• Calculated formula: C18 H21 F3 N4 Ni O3 S
• SMILES: [Ni]12345(c6c(c7cccc[n]17)[n+](nn6CCCC)C)[cH]1[cH]2[cH]3[cH]4[cH]51.O=S(=O)([O-])C(F)(F)F
• Title of publication: Synthesis of Triazolylidene Nickel Complexes and Their Catalytic Application in Selective Aldehyde Hydrosilylation
• Authors of publication: Wei, Yingfei; Liu, Shi-Xia; Mueller-Bunz, Helge; Albrecht, Martin
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 8192
• a: 14.416 ± 0.0002 Å
• b: 11.0236 ± 0.0002 Å
• c: 25.901 ± 0.0004 Å
• α: 90°
• β: 98.801 ± 0.002°
• γ: 90°
• Cell volume: 4067.62 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No